PubChemLite - Zandatrigine (C22H25FN4O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N(C)[C@H]2CCN(C2)CC3=CC=CC=C3)F)S(=O)(=O)NC4=CSC=N4

InChI

InChI=1S/C22H25FN4O2S2/c1-16-10-21(31(28,29)25-22-14-30-15-24-22)19(23)11-20(16)26(2)18-8-9-27(13-18)12-17-6-4-3-5-7-17/h3-7,10-11,14-15,18,25H,8-9,12-13H2,1-2H3/t18-/m0/s1

InChIKey

UCSHINHOAVARGQ-SFHVURJKSA-N

Compound name

4-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]-2-fluoro-5-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	461.14758	206.2
[M+Na]+	483.12952	213.5
[M-H]-	459.13302	216.8
[M+NH4]+	478.17412	216.6
[M+K]+	499.10346	207.2
[M+H-H2O]+	443.13756	197.2
[M+HCOO]-	505.13850	217.7
[M+CH3COO]-	519.15415	214.7
[M+Na-2H]-	481.11497	203.2
[M]+	460.13975	208.3
[M]-	460.14085	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.14758

206.2

[M+Na]+

483.12952

213.5

[M-H]-

459.13302

216.8

[M+NH4]+

478.17412

216.6

[M+K]+

499.10346

207.2

[M+H-H2O]+

443.13756

197.2

[M+HCOO]-

505.13850

217.7

[M+CH3COO]-

519.15415

214.7

[M+Na-2H]-

481.11497

203.2

[M]+

460.13975

208.3

[M]-

460.14085

208.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Zandatrigine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe